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An analysis of AlphaFold protein structure predictions shows that while in many cases the predictions are highly accurate, there are also many instances where the predicted structures or parts of predicted structures do not agree with experimentally resolved data. Therefore, care must be taken when us...
Finally, in a bid to optimize, we generated 523 new sets of lead compounds using Bioisostere replacement methods and predicted the biological activities using the well-validated QSAR model. The results showed that the nhal descriptor (Count of halogen atoms) was the most important contributor to...
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is predicted to possess unique chemical reactivity in the cellular proteome. Here we leveraged this peptide modification to achieve in vivo bioorthogonal IEDDA labelling of target proteins in a bacterial cell requiring only the external addition of a probe. While the previously discovered natural keto...
Volume 90, Issue 0, 2024 Introducing hydroxyl groups to tailor thed-band center of the Ir atom through side anchoring for boosted ORR and HER To achieve high catalytic activity for electrochemical reactions, thed-band of the metal atoms need to be fine-tuned. Although some heteroatoms with hi...
We want to demonstrate the numerical behavior of the current theory predicted by Eqs. (25) and (31). Because the current theory lacks the collective effect, we take the N = 1 limit and scale up the coupling strength between a single molecule and the cavity modes, as most previous work ...
For each of these complexes, we then predicted the m/z values corresponding to any possible number of counterions present (Fig. 3b). To be deemed interesting, we set a general rule that the mass spectrum needed to contain at least two different charge combinations for any of the possible ...
A common operation in materials science and inorganic chemistry is to characterize a material with powder X-ray diffraction. One then typically compares the measured spectrum with some reference, which might be a predicted pattern, a single-crystal structure, an entry from a reference database or ...